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In this study, by means of classical molecular dynamics simulations, weinvestigated the thermal transport properties of hexagonal single-layer,zinc-blend and wurtzite phases of BN, AlN, and GaN crystals, which are verypromising for the application and design of high-quality electronic devices.With this in mind, we generated fully transferable Tersoff-type empiricalinter-atomic potential parameter sets by utilizing an optimization procedurebased on particle swarm optimization. The predicted thermal properties as wellas the structural, mechanical and vibrational properties of all materials arein very good agreement with existing experimental and first-principles data.The impact of isotopes on thermal transport is also investigated and between$\sim$10 and 50\% reduction in phonon thermal transport with random isotopedistribution is observed in BN and GaN crystals. Our investigation distinctlyshows that the generated parameter sets are fully transferable and very usefulin exploring the thermal properties of systems containing these nitrides.

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Assessment on Thermal Transport Properties of Group-III Nitrides: A  Classical Molecular Dynamics Study with Transferable Tersoff Type  Inter-atomic Potentials